ReFlexIn: a flexible receptor protein-ligand docking scheme evaluated on HIV-1 protease

For many targets of pharmaceutical importance conformational changes of the receptor protein are relevant during the ligand binding process. A new docking approach, ReFlexIn (Receptor Flexibility by Interpolation), that combines receptor flexibility with the computationally efficient potential grid...

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Veröffentlicht in:	PloS one 2012-10, Vol.7 (10), p.e48008-e48008
Hauptverfasser:	Leis, Simon, Zacharias, Martin
Format:	Artikel
Sprache:	eng
Schlagworte:	Automation Binders Binding sites Binding, Competitive Biology Chemistry Computational Biology - methods Computational chemistry Computational efficiency Computer applications Computer Science Crystallization Docking Flexibility Genetic algorithms HIV HIV Protease - chemistry HIV Protease - metabolism Human immunodeficiency virus Humans Interpolation Kinases Ligands Methods Models, Molecular Molecular Structure Morphing Organic Chemicals - chemistry Organic Chemicals - metabolism Physical chemistry Physics Protease Proteases Protein Binding Protein Conformation Protein Structure, Tertiary Proteinase Proteins Proteins - chemistry Proteins - metabolism Receptors Representations Reproducibility of Results Structure-Activity Relationship Viruses
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